ethyl 4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-[(1,1,1,3,3,3-2H6)propan-2-yl]pyrimidine-5-carboxylate

• ChemBase ID: 168572
• Molecular Formular: C18H22FN3O4S
• Molecular Mass: 395.4483832
• Monoisotopic Mass: 395.13150542
• SMILES: n1c(nc(c(c1c1ccc(cc1)F)C(=O)OCC)C(C)C)N(C)S(=O)(=O)C
• Canonical SMILES: CCOC(=O)c1c(nc(nc1C(C)C)N(S(=O)(=O)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O4S/c1-6-26-17(23)14-15(11(2)3)20-18(22(4)27(5,24)25)21-16(14)12-7-9-13(19)10-8-12/h7-11H,6H2,1-5H3
• InChIKey: TYISRAUZBAYPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-[(1,1,1,3,3,3-^2H₆)propan-2-yl]pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-[(1,1,1,3,3,3-^2H₆)propan-2-yl]pyrimidine-5-carboxylate
• Synonyms: 4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylic Acid Ethyl Ester; Ethyl 4-(4-Fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidine-5-carboxylate-d6

Database IDs

• CAS Number: 1189696-04-5
• PubChem SID: 162262704
• PubChem CID: 71316589

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2362916
• LogD (pH = 7.4): 3.2362916
• Log P: 3.2362916
• Molar Refractivity: 99.7956 cm^3
• Polarizability: 39.89987 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Diethyl Ether; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - E917912

An intermediate of Rosuvastatin (R700500).